The Influence of the Starting Structure and Water Model on the Conformation Transition of Poly(N-Isopropylacrylamide) Thermoresponsive Polymer - In Silico Studies

Molecular dynamics (MD) simulations are intensively used to obtain information on the microscopic behavior of a system and to evaluate certain properties which they determine at macroscopic level. But, as well as setting up an experiment in a “wet” laboratory, also setting up a simulation in a virtual enviroment implies many variables that influence the results. Two of the variables are the starting structure of the system and the water model in which it is solvated.

The present work aims to identify an optimal combination of this two variables able to reveal best the transition from an extended to a collapsed conformation for poly(n-isopropylacrylamide) (PNIPAM) thermoresponsive polymer.